Gaussian 09 14-Mar-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) 315.5918 0 1 AuxInfo=1/1/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;;/rA:24nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuBr/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;/rC:-3.8409,-5.3519,-.1168;-2.4745,-5.4352,.0674;-1.6992,-4.2527,.0795;-2.3872,-3.0273,-.102;-4.4309,-4.0835,-.2902;-.275,-4.2416,.2605;-1.6479,-1.7855,-.0953;-.2428,-1.8101,.084;.4228,-3.0703,.262;.4358,-.5706,.0828;1.5137,-.5503,.2187;-.2809,.5975,-.0888;-1.6755,.5255,-.2572;.2375,-5.19,.3968;-4.4627,-6.241,-.1314;-1.9858,-6.3964,.2028;-5.5019,-3.9763,-.4382;1.5005,-3.0688,.3995;.2084,1.5656,-.0938;-2.2727,1.4213,-.3921;-2.3421,-.6271,-.261;-3.7277,-2.9593,-.283;-4.3478,-.8411,-.4704;-6.5363,-.0931,-.7177;/R:/0/N:1,12,2,10,6,9,5,13,3,8,4,7,24,23,22,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2757999.1.iqtc04.q/Gau-26989.inp" -scrdir="/scratch/2757999.1.iqtc04.q/" mem=10GB nprocshared=6 #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersi 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,25=1,30=1,70=32201,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 79 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 78.9183361 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 778 RedAO= T EigKep= 1.38D-06 NBF= 778 NBsUse= 771 1.00D-06 EigRej= 8.87D-07 NBFU= 771 (5D, 7F) 11 14 15 16 17 18 19 20 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 1 2 3 4 5 6 7 8 9 10 12 13 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 21 22 S 6 1.00 1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01 2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01 S 2 1.00 8.9791477428e+00 3.6863002370e+00 4.0623896148e-01 2.4338217176e-01 S 1 1.00 8.4660076805e-01 1.0000000000e+00 S 1 1.00 3.3647133771e-01 1.0000000000e+00 S 1 1.00 1.3647653675e-01 1.0000000000e+00 S 1 1.00 6.8441605847e-02 1.0000000000e+00 P 4 1.00 4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00 5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01 P 1 1.00 4.1642204972e-01 4.5843153697e-01 P 1 1.00 1.4260826011e-01 2.4428771672e-01 D 1 1.00 1.6540000000e+00 1.0000000000e+00 D 1 1.00 4.6900000000e-01 1.0000000000e+00 D 1 1.00 1.2829642058e-01 1.0000000000e+00 F 1 1.00 1.0930000000e+00 1.0000000000e+00 23 S 8 1.00 3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01 2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01 S 4 1.00 4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00 -2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01 S 2 1.00 1.3741372006e+01 2.2431246833e+00 -2.2736061821e-01 7.1761210873e-01 S 1 1.00 8.9370549079e-01 1.0000000000e+00 S 1 1.00 1.0836699534e-01 1.0000000000e+00 S 1 1.00 3.8806178058e-02 1.0000000000e+00 P 6 1.00 2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00 2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01 P 3 1.00 3.7596171210e+01 5.1240690810e+00 2.0119996085e+00 -2.8991094530e-02 5.4919083831e-01 9.3793330488e-01 P 1 1.00 7.3860686002e-01 1.0000000000e+00 P 1 1.00 2.7110000000e-01 1.0000000000e+00 P 1 1.00 9.9540000000e-02 1.0000000000e+00 P 1 1.00 3.4015997020e-02 1.0000000000e+00 D 4 1.00 7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00 1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01 D 1 1.00 9.5362061236e-01 3.9427042447e-01 D 1 1.00 2.8420862520e-01 2.3091146816e-01 D 1 1.00 8.5000000000e-02 1.0000000000e+00 F 1 1.00 4.9360000000e+00 1.0000000000e+00 F 1 1.00 1.2090000000e+00 1.0000000000e+00 G 1 1.00 3.2450000000e+00 1.0000000000e+00 24 S 8 1.00 5.6507325256e+05 8.4701723179e+04 1.9276271900e+04 5.4564284576e+03 1.7769503500e+03 6.3919398276e+02 2.4878823961e+02 9.8678305494e+01 2.3660314690e-04 1.8348332508e-03 9.5465849860e-03 3.8877142153e-02 1.2718314231e-01 3.0437662191e-01 4.4490940497e-01 2.4381643058e-01 S 4 1.00 6.0607824568e+02 1.8845598484e+02 3.1497144506e+01 1.3736008320e+01 -2.6527158709e-02 -1.2484584809e-01 5.6468683559e-01 5.5555268564e-01 S 2 1.00 2.1203212766e+01 3.7616420178e+00 -2.4940920493e-01 7.1213119743e-01 S 1 1.00 1.7735933962e+00 1.0000000000e+00 S 1 1.00 4.5197413664e-01 1.0000000000e+00 S 1 1.00 1.6613377099e-01 1.0000000000e+00 S 1 1.00 5.2769579657e-02 1.0000000000e+00 P 6 1.00 3.0196955723e+03 7.1535481126e+02 2.2998328751e+02 8.6167844615e+01 3.4667870802e+01 1.4113870307e+01 2.4971049798e-03 2.0419267596e-02 9.6897148309e-02 2.8053901252e-01 4.4606390473e-01 2.4410073923e-01 P 4 1.00 5.7085653082e+01 8.8193845840e+00 3.9340302872e+00 1.7998830384e+00 -2.1855950710e-02 3.2707075320e-01 5.7855229520e-01 3.3570987698e-01 P 1 1.00 6.6899410512e-01 1.0000000000e+00 P 1 1.00 2.7136238231e-01 1.0000000000e+00 P 1 1.00 1.0083790243e-01 1.0000000000e+00 P 1 1.00 2.9005224647e-02 1.0000000000e+00 D 5 1.00 1.6885370257e+02 4.9977949919e+01 1.8274913338e+01 7.2455694631e+00 2.8562315025e+00 8.9663981988e-03 6.2062059316e-02 2.1474732384e-01 4.0335336746e-01 4.2208813080e-01 D 1 1.00 1.0459621144e+00 1.7874813267e-01 D 1 1.00 5.6865655000e-01 1.0000000000e+00 D 1 1.00 2.2031490000e-01 1.0000000000e+00 D 1 1.00 7.5865567476e-02 1.0000000000e+00 F 1 1.00 5.7083312000e-01 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 24 24 24 1.00e+00 60 F Grimme-D3 -0.0229782224 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.5918 AuxInfo=1/1/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;;/rA:24nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuBr/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;/rC:-3.8409,-5.3519,-.1168;-2.4744,-5.4352,.0674;-1.6992,-4.2527,.0795;-2.3872,-3.0273,-.102;-4.4309,-4.0835,-.2901;-.275,-4.2416,.2605;-1.6479,-1.7855,-.0953;-.2428,-1.8101,.084;.4228,-3.0703,.262;.4358,-.5706,.0829;1.5137,-.5503,.2187;-.281,.5975,-.0888;-1.6755,.5255,-.2572;.2375,-5.19,.3968;-4.4627,-6.241,-.1314;-1.9858,-6.3964,.2028;-5.5019,-3.9763,-.4382;1.5005,-3.0688,.3995;.2084,1.5656,-.0938;-2.2727,1.4213,-.3921;-2.3421,-.6271,-.261;-3.7277,-2.9593,-.283;-4.3478,-.8411,-.4704;-6.5363,-.0931,-.7177;/R:/0/N:1,12,2,10,6,9,5,13,3,8,4,7,24,23,22,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3 0.000000 1.381350 0.000000 2.415334 1.413992 0.000000 2.741738 2.415347 1.416984 0.000000 1.409565 2.404639 2.761749 2.308110 0.000000 3.753751 2.509818 1.435653 2.463182 4.195123 0.000000 4.186775 3.745592 2.473881 1.445262 3.614392 2.836134 0.000000 5.052835 4.256919 2.843810 2.472812 4.779984 2.438110 1.416679 0.000000 4.850593 3.744892 2.435989 2.833782 4.988893 1.363435 2.462862 1.436183 0.000000 6.418055 5.668669 4.256306 3.746912 6.013685 3.743440 2.418584 1.413137 2.506132 0.000000 7.200025 6.307944 4.904072 4.632065 6.934030 4.102105 3.408824 2.165797 2.746339 1.086632 0.000000 6.933231 6.420953 5.056089 4.192371 6.258938 4.851709 2.747236 2.414110 3.751104 1.381170 2.152410 0.000000 6.265223 6.022733 4.790122 3.626765 5.369955 4.995500 2.316881 2.761220 4.195479 2.403083 3.399289 1.406539 0.000000 4.113794 2.742824 2.174827 3.437287 4.846592 1.086574 3.922629 3.428118 2.132059 4.634301 4.815311 5.830909 6.062533 0.000000 1.085065 2.154595 3.411029 3.825749 2.163548 4.657042 5.270311 6.122675 5.837496 7.496365 8.259842 8.015885 7.319187 4.845171 0.000000 2.152808 1.086759 2.166248 3.406522 3.401559 2.751877 4.632795 4.907711 4.106980 6.310153 6.813450 7.204540 6.944083 2.536883 2.504239 0.000000 2.180528 3.398489 3.847765 3.273359 1.086570 5.280064 4.446428 5.711689 6.034315 6.864909 7.835067 6.949821 5.911034 5.925468 2.510609 4.316384 0.000000 5.831803 4.637896 3.426658 3.920143 6.056910 2.132457 3.435641 2.173188 1.086471 2.733984 2.524979 4.105288 4.841190 2.468760 6.775327 4.823432 7.110494 0.000000 8.015577 7.498935 6.125466 5.275635 7.312585 5.838058 3.830892 3.410368 4.654434 2.155498 2.505698 1.084757 2.158145 6.773428 9.097476 8.264076 7.964841 4.836324 0.000000 6.957829 6.874774 5.722346 4.459533 5.913638 6.040272 3.280562 3.845651 5.278941 3.395443 4.312434 2.176600 1.084978 7.115620 7.973399 7.845487 6.289967 5.918095 2.503113 0.000000 4.958997 4.821127 3.697919 2.405972 4.038691 4.196418 1.360703 2.434301 3.726574 2.799696 3.886325 2.403652 1.331458 5.282746 6.002543 5.798884 4.607942 4.600411 3.367601 2.053690 0.000000 2.401094 2.797045 2.432936 1.354336 1.326079 3.722990 2.395524 3.687775 4.187539 4.813976 5.790273 4.956636 4.044232 4.600085 3.366481 3.883802 2.050933 5.273667 6.000242 4.617153 2.712847 0.000000 4.552941 4.990383 4.353901 2.959589 3.248480 5.355858 2.884850 4.254123 5.316379 4.823118 5.909082 4.330670 3.009054 6.378841 5.411744 6.073973 3.340974 6.318370 5.166557 3.070965 2.027944 2.214994 0.000000 5.939765 6.756628 6.429215 5.118903 4.531982 7.574293 5.210382 6.572565 7.632245 7.034121 8.117168 6.324680 4.921562 8.550067 6.514575 7.828475 4.028230 8.642450 6.973617 4.536269 4.252603 4.036308 2.325931 0.000000 0.5809338 0.2462620 0.1729692 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 879 879 879 879 879 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -4778.43644836805 -4780.85189661798 -2.415448249930 -4781.27160828701 -0.419711669023 -4781.84547936311 -0.573871076106 -4786.31433472029 -4.468855357178 -4786.65196034862 -0.337625628331 -4786.70586338188 -0.053903033256 -4786.73286619185 -0.027002809977 -4786.73985910514 -0.006992913282 -4786.74025298369 -0.000393878554 -4786.74062255778 -0.000369574089 -4786.74064482602 -0.000022268237 -4786.74064706797 -0.000002241958 -4786.74064722770 -0.000000159724 -4786.74064729342 -0.000000065723 -4786.74064729883 -0.000000005409 -4786.74064729936 -0.000000000534 -4786.74064729946 -0.000000000095 -4786.74064729952 -0.000000000062 -4786.74064730 19 4.777036313757e+03 -1.486819473443e+04 3.574154757659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2427034 IEndB= 2427034 NGot= 1342177280 MDV= 1340567017 LenX= 1340567017 LenY= 1339766887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT33105.100S Tue Mar 14 16:25:56 2023 -56.22790 -38.75844 -33.96573 -33.96244 -33.96056 -14.36445 -14.35007 -10.24397 -10.24070 -10.23861 -10.23347 -10.22050 -10.21852 -10.21758 -10.21500 -10.20704 -10.20676 -10.20604 -10.20437 -8.60428 -6.42860 -6.42554 -6.42518 -4.24695 -2.74347 -2.74221 -2.73624 -2.54405 -2.54318 -2.54290 -2.54043 -2.54042 -0.99106 -0.96494 -0.87476 -0.83354 -0.82725 -0.77364 -0.77062 -0.68264 -0.67504 -0.67174 -0.66120 -0.62866 -0.57988 -0.56299 -0.54114 -0.51008 -0.50775 -0.49411 -0.46125 -0.46002 -0.44886 -0.44292 -0.43212 -0.42763 -0.41854 -0.39577 -0.38237 -0.36874 -0.34592 -0.32863 -0.32581 -0.32214 -0.27449 -0.27288 -0.26119 -0.25129 -0.24399 -0.23144 -0.23034 -0.21186 -0.20848 -0.18720 -0.08943 -0.08357 -0.04219 -0.01577 -0.00620 0.00552 0.00737 0.02510 0.02638 0.02894 0.02918 0.03089 0.04773 0.04841 0.05917 0.06038 0.06672 0.07615 0.07729 0.07884 0.08240 0.09413 0.10063 0.10495 0.11534 0.11587 0.12210 0.12727 0.13050 0.13168 0.13517 0.13969 0.14124 0.14938 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4.01958 4.03122 4.04725 4.06164 4.07788 4.08087 4.09217 4.10582 4.11810 4.13379 4.14067 4.14895 4.16212 4.16854 4.17436 4.17706 4.19751 4.20345 4.20465 4.22214 4.22352 4.22580 4.23235 4.25641 4.25811 4.27285 4.29137 4.31481 4.31872 4.33352 4.33478 4.33812 4.34827 4.35026 4.36575 4.36966 4.38496 4.40055 4.42113 4.42875 4.43256 4.44231 4.46104 4.46525 4.47217 4.47220 4.49359 4.50281 4.52588 4.54876 4.57209 4.57468 4.61346 4.66053 4.66857 4.69099 4.69210 4.69779 4.70876 4.73022 4.73790 4.74143 4.77693 4.81397 4.83269 4.85041 4.85308 4.85770 4.91053 4.91396 4.94310 4.95091 4.95495 4.96161 4.96433 4.99635 5.01110 5.02846 5.12059 5.12180 5.12703 5.14480 5.16609 5.18674 5.19267 5.19452 5.23402 5.24667 5.25036 5.25585 5.26711 5.29468 5.30737 5.31313 5.32664 5.36165 5.37332 5.38483 5.38603 5.43407 5.44185 5.48292 5.51344 5.53258 5.57700 5.59742 5.60868 5.62828 5.67995 5.72573 5.74370 5.75729 5.84843 5.86958 5.92603 5.99833 6.00081 6.01399 6.02956 6.06805 6.12523 6.15821 6.20355 6.28905 6.39637 6.61340 6.92124 7.89607 13.00363 13.00647 13.00676 13.00889 13.00913 13.00972 13.01142 13.01654 13.01836 13.19127 13.19642 13.20749 13.21831 13.24696 13.28245 13.35367 23.04536 23.12370 23.14698 23.19086 23.24312 23.29934 23.36421 23.38114 23.39803 23.67605 23.73741 24.05639 32.85479 32.98520 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C C C H C C H H H H H H H N N Cu Br -0.197512 -0.078371 0.381304 0.613058 -0.088646 -0.082848 0.479576 0.366174 -0.109416 -0.084189 0.081911 -0.215053 0.014038 0.068077 0.133072 0.075898 0.127002 0.067677 0.129965 0.111954 -0.489606 -0.580440 -0.059224 -0.664405 0.00000 12.8098 -6.3130 1.7970 14.3935 -198.8865 -68.3416 -117.9223 17.4581 -9.8361 -1.2176 -70.5031 60.0419 10.4612 17.4581 -9.8361 -1.2176 1598.3140 407.8978 74.4101 209.8881 125.2417 95.8365 341.9295 227.9661 28.5192 -4.7041 -13667.9716 -3817.8465 -244.0878 -1142.2292 -907.2553 -882.7597 -53.2567 -459.4228 -15.1567 -1933.8045 -1721.9971 -983.1482 14.0201 -121.5190 -542.1586 GINC-G14NODEN2 G1JESUS 14-Mar-2023 0 Title 0 1 Version=ES64L-G09RevD.01 HF=-4786.7406473 RMSD=5.552e-09 Dipole=5.0397495,-2.4837451,0.7070047 Quadrupole=-52.4173171,44.6396757,7.7776414,12.9796999,-7.3129186,-0.905219 PG=C01 [X(C12H8Br1Cu1N2)] 0 -3.840918 -5.35193 -0.116815 0 -2.474445 -5.435159 0.067446 0 -1.699195 -4.252698 0.079526 0 -2.38723 -3.027344 -0.102022 0 -4.430859 -4.083545 -0.290147 0 -0.275032 -4.24163 0.260462 0 -1.64787 -1.785537 -0.095316 0 -0.2428 -1.810128 0.083996 0 0.42275 -3.070283 0.261966 0 0.435809 -0.570594 0.082854 0 1.513727 -0.550308 0.218687 0 -0.280954 0.597487 -0.08881 0 -1.675525 0.525518 -0.257168 0 0.237471 -5.189991 0.396823 0 -4.462745 -6.241023 -0.131364 0 -1.985763 -6.396368 0.202765 0 -5.501941 -3.976271 -0.438165 0 1.500485 -3.068773 0.399455 0 0.208404 1.565579 -0.093842 0 -2.272684 1.421271 -0.392093 0 -2.342115 -0.627055 -0.261017 0 -3.727694 -2.95927 -0.282983 0 -4.347829 -0.841132 -0.470392 0 -6.536283 -0.093147 -0.717666